checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: C-C = 0.0119 A Wavelength=0.71073
Cell: a=7.7318(15) b=27.917(6) c=16.430(3)
alpha=90 beta=102.48(3) gamma=90
Temperature: 150 K
Calculated Reported
Volume 3462.6(13) 3462.6(12)
Space group C c Cc
Hall group C -2yc ?
Moiety formula C21 H25 N O2 ?
Sum formula C21 H25 N O2 C21 H25 N O2
Mr 323.42 323.42
Dx,g cm-3 1.241 1.241
Z 8 8
Mu (mm-1) 0.079 0.079
F000 1392.0 1392.0
F000' 1392.58
h,k,lmax 9,34,20 9,34,20
Nref 3417[ 6817] 5912
Tmin,Tmax 0.992,0.998 0.962,0.998
Tmin' 0.961
Correction method= MULTI-SCANS
Data completeness= 1.73/0.87 Theta(max)= 25.990
R(reflections)= 0.1084( 3260) wR2(reflections)= 0.2832( 5912)
S = 1.015 Npar= 452

The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.

Alert level A PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C28
Alert level B PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 12 PLAT411_ALERT_2_B Short Inter H...H Contact H28A .. H21E .. 1.87 Ang. PLAT413_ALERT_2_B Short Inter XH3 .. XHn H3 .. H21C .. 2.06 Ang.
Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scans CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. needle CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.108 RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.283 RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.132 STRVA01_ALERT_2_C Chirality of atom sites is inverted? From the CIF: _refine_ls_abs_structure_Flack 9.000 From the CIF: _refine_ls_abs_structure_Flack_su 4.000 PLAT020_ALERT_3_C The value of Rint is greater than 0.12 ......... 0.13 PLAT082_ALERT_2_C High R1 Value .................................. 0.11 PLAT084_ALERT_2_C High R2 Value .................................. 0.28 PLAT213_ALERT_2_C Atom C21 has ADP max/min Ratio ..... 3.10 prola PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.60 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.10 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C37 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C29 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.01 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C11 - C17 ... 1.53 Ang. PLAT411_ALERT_2_C Short Inter H...H Contact H29B .. H21E .. 2.04 Ang. PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated .......... ! PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 4.00 PLAT234_ALERT_4_C Large Hirshfeld Difference C24 -- C25 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C25 -- C26 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C36 -- C37 .. 0.16 Ang.
Alert level G ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type field, which should be only a single keyword. A literature citation should be included in the _exptl_absorpt_process_details field. REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 25.99 From the CIF: _reflns_number_total 5912 Count of symmetry unique reflns 3417 Completeness (_total/calc) 173.02% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2495 Fraction of Friedel pairs measured 0.730 Are heavy atom types Z>Si present no PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.15 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 2.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2 PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 9.00
1 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 24 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.


PLATON version of 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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